QCaml/SCF/Guess.mli

(** Guess for Hartree-Fock calculations. *)

type guess = 
| Hcore  of Lacaml.D.Mat.t
| Huckel of Lacaml.D.Mat.t

type t = guess


val make : ?nocc:int -> guess:[ `Hcore | `Huckel ] -> AOBasis.t -> t


(** {2 Tests} *)

val test_case : AOBasis.t -> unit Alcotest.test_case list
Working on DIIS 2018-05-31 16:46:45 +02:00			`(** Guess for Hartree-Fock calculations. *)`

			`type guess =`
			`\| Hcore of Lacaml.D.Mat.t`
			`\| Huckel of Lacaml.D.Mat.t`

			`type t = guess`


Introduced AOBasis 2018-06-13 17:49:58 +02:00			val make : ?nocc:int -> guess:[ `Hcore \| `Huckel ] -> AOBasis.t -> t
Working on DIIS 2018-05-31 16:46:45 +02:00

Added tests for AOBasis 2018-07-05 00:39:17 +02:00			`(** {2 Tests} *)`

Introduced Alcotest 2018-07-04 20:24:51 +02:00			`val test_case : AOBasis.t -> unit Alcotest.test_case list`